6-[(E)-3-[3-(pyridin-3-ylmethoxy)phenyl]prop-2-enyl]-4,5,7,8-tetrahydro-[1,3]thiazolo[4,5-d]azepin-2-amine

C22H24N4OS — CID 19985735

About 6-[(E)-3-[3-(pyridin-3-ylmethoxy)phenyl]prop-2-enyl]-4,5,7,8-tetrahydro-[1,3]thiazolo[4,5-d]azepin-2-amine

6-[(E)-3-[3-(pyridin-3-ylmethoxy)phenyl]prop-2-enyl]-4,5,7,8-tetrahydro-[1,3]thiazolo[4,5-d]azepin-2-amine (PubChem CID 19985735) has the molecular formula C22H24N4OS and a molecular weight of 392.53 g/mol. Its IUPAC name is 6-[(E)-3-[3-(pyridin-3-ylmethoxy)phenyl]prop-2-enyl]-4,5,7,8-tetrahydro-[1,3]thiazolo[4,5-d]azepin-2-amine.

Molecular Properties

• Compound Name: 6-[(E)-3-[3-(pyridin-3-ylmethoxy)phenyl]prop-2-enyl]-4,5,7,8-tetrahydro-[1,3]thiazolo[4,5-d]azepin-2-amine
• PubChem CID: 19985735
• Molecular Formula: C22H24N4OS
• Molecular Weight: 392.53 g/mol
• Exact Mass: 392.17
• IUPAC Name: 6-[(E)-3-[3-(pyridin-3-ylmethoxy)phenyl]prop-2-enyl]-4,5,7,8-tetrahydro-[1,3]thiazolo[4,5-d]azepin-2-amine
• SMILES: Nc1nc2c(s1)CCN(C/C=C/c1cccc(OCc3cccnc3)c1)CC2
• InChI: InChI=1S/C22H24N4OS/c23-22-25-20-8-12-26(13-9-21(20)28-22)11-3-6-17-4-1-7-19(14-17)27-16-18-5-2-10-24-15-18/h1-7,10,14-15H,8-9,11-13,16H2,(H2,23,25)/b6-3+
• InChIKey: SBZQSQSCLYCRFG-ZZXKWVIFSA-N
• XLogP: 3.81
• TPSA: 64.27 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 6
• Heavy Atoms: 28
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	392.53
LogP ≤ 5	3.81
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of 6-[(E)-3-[3-(pyridin-3-ylmethoxy)phenyl]prop-2-enyl]-4,5,7,8-tetrahydro-[1,3]thiazolo[4,5-d]azepin-2-amine?

The IUPAC name of 6-[(E)-3-[3-(pyridin-3-ylmethoxy)phenyl]prop-2-enyl]-4,5,7,8-tetrahydro-[1,3]thiazolo[4,5-d]azepin-2-amine (CID 19985735) is 6-[(E)-3-[3-(pyridin-3-ylmethoxy)phenyl]prop-2-enyl]-4,5,7,8-tetrahydro-[1,3]thiazolo[4,5-d]azepin-2-amine.

What is the SMILES notation for 6-[(E)-3-[3-(pyridin-3-ylmethoxy)phenyl]prop-2-enyl]-4,5,7,8-tetrahydro-[1,3]thiazolo[4,5-d]azepin-2-amine?

The canonical SMILES for 6-[(E)-3-[3-(pyridin-3-ylmethoxy)phenyl]prop-2-enyl]-4,5,7,8-tetrahydro-[1,3]thiazolo[4,5-d]azepin-2-amine is Nc1nc2c(s1)CCN(C/C=C/c1cccc(OCc3cccnc3)c1)CC2.

What is the InChIKey of 6-[(E)-3-[3-(pyridin-3-ylmethoxy)phenyl]prop-2-enyl]-4,5,7,8-tetrahydro-[1,3]thiazolo[4,5-d]azepin-2-amine?

The InChIKey is SBZQSQSCLYCRFG-ZZXKWVIFSA-N. The full InChI is InChI=1S/C22H24N4OS/c23-22-25-20-8-12-26(13-9-21(20)28-22)11-3-6-17-4-1-7-19(14-17)27-16-18-5-2-10-24-15-18/h1-7,10,14-15H,8-9,11-13,16H2,(H2,23,25)/b6-3+.

What are the key properties of 6-[(E)-3-[3-(pyridin-3-ylmethoxy)phenyl]prop-2-enyl]-4,5,7,8-tetrahydro-[1,3]thiazolo[4,5-d]azepin-2-amine?

6-[(E)-3-[3-(pyridin-3-ylmethoxy)phenyl]prop-2-enyl]-4,5,7,8-tetrahydro-[1,3]thiazolo[4,5-d]azepin-2-amine has a molecular weight of 392.53 g/mol, XLogP of 3.81, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 6-[(E)-3-[3-(pyridin-3-ylmethoxy)phenyl]prop-2-enyl]-4,5,7,8-tetrahydro-[1,3]thiazolo[4,5-d]azepin-2-amine is sourced from PubChem (CID 19985735), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).